REMARK Name = BDB054326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.061 0.057 -0.306 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.917 0.826 -0.534 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.071 0.388 -1.433 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -0.116 -0.822 -2.114 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.250 -1.597 -1.875 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.213 -1.162 -0.967 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.070 0.377 0.557 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.230 1.764 0.864 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.573 1.977 1.563 0.00 0.00 +0.100 C BRANCH 9 14 ATOM 10 C LIG 1 -7.523 0.871 -0.084 0.00 0.00 +0.228 A ATOM 11 O LIG 1 -7.298 1.940 -0.913 0.00 0.00 -0.440 OA ATOM 12 C LIG 1 -6.162 2.519 -0.422 0.00 0.00 +0.126 A ATOM 13 C LIG 1 -5.670 3.716 -1.124 0.00 0.00 +0.088 C ATOM 14 C LIG 1 -5.745 1.780 0.666 0.00 0.00 +0.086 A ATOM 15 N LIG 1 -6.629 0.745 0.879 0.00 0.00 -0.214 NA BRANCH 10 18 ATOM 16 C LIG 1 -10.075 -1.881 0.201 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -8.966 -1.068 0.445 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -8.692 0.044 -0.371 0.00 0.00 +0.040 A ATOM 19 C LIG 1 -9.555 0.326 -1.441 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -10.664 -0.483 -1.689 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -10.920 -1.581 -0.870 0.00 0.00 +0.045 A BRANCH 16 23 ATOM 22 C LIG 1 -9.606 -3.336 2.022 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -10.439 -2.984 0.924 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 10 18 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 1.325 1.204 -1.651 0.00 0.00 +0.050 C BRANCH 24 25 ATOM 25 C LIG 1 2.209 1.125 -0.415 0.00 0.00 +0.111 C ATOM 26 C LIG 1 3.020 -0.166 -0.072 0.00 0.00 +0.202 C ATOM 27 N LIG 1 4.216 0.685 -0.122 0.00 0.00 -0.257 N ATOM 28 C LIG 1 3.583 1.800 -0.562 0.00 0.00 +0.226 C ATOM 29 O LIG 1 3.954 2.903 -0.888 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 5.555 0.396 0.129 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.940 -0.871 0.568 0.00 0.00 +0.024 A ATOM 32 C LIG 1 7.286 -1.158 0.827 0.00 0.00 +0.006 A ATOM 33 C LIG 1 8.294 -0.190 0.661 0.00 0.00 -0.042 A ATOM 34 C LIG 1 7.889 1.079 0.222 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.542 1.367 -0.039 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 9.763 -0.542 0.951 0.00 0.00 -0.013 C ATOM 37 C LIG 1 10.743 0.631 0.723 0.00 0.00 +0.015 C ATOM 38 C LIG 1 10.211 -1.697 0.029 0.00 0.00 +0.015 C ATOM 39 C LIG 1 9.911 -0.981 2.424 0.00 0.00 +0.015 C ENDBRANCH 33 36 ENDBRANCH 27 30 BRANCH 26 40 ATOM 40 C LIG 1 3.004 -1.358 -1.092 0.00 0.00 +0.327 C ATOM 41 O LIG 1 3.381 -1.322 -2.259 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O LIG 1 2.513 -2.522 -0.579 0.00 0.00 -0.479 OA ATOM 43 H LIG 1 2.156 -2.452 0.327 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 26 40 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12